methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-carboxylate

C13H11BrClNO2S — CID 81295644

IUPACmethyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(Br)c(Cl)c2)c(C)c1N
InChIInChI=1S/C13H11BrClNO2S/c1-6-10(16)12(13(17)18-2)19-11(6)7-3-4-8(14)9(15)5-7/h3-5H,16H2,1-2H3
InChIKeyPAOJENVYBRZRRD-UHFFFAOYSA-N
MW360.66 g/mol
LogP4.51
Rot. Bonds2

About methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-carboxylate

methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-carboxylate (PubChem CID 81295644) has the molecular formula C13H11BrClNO2S and a molecular weight of 360.66 g/mol. Its IUPAC name is methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-carboxylate
PubChem CID81295644
Molecular FormulaC13H11BrClNO2S
Molecular Weight360.66 g/mol
Exact Mass358.94
IUPAC Namemethyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(Br)c(Cl)c2)c(C)c1N
InChIInChI=1S/C13H11BrClNO2S/c1-6-10(16)12(13(17)18-2)19-11(6)7-3-4-8(14)9(15)5-7/h3-5H,16H2,1-2H3
InChIKeyPAOJENVYBRZRRD-UHFFFAOYSA-N
XLogP4.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.66
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-carboxylate (CID 81295644) is methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(Br)c(Cl)c2)c(C)c1N.
What is the InChIKey of methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-carboxylate?
The InChIKey is PAOJENVYBRZRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO2S/c1-6-10(16)12(13(17)18-2)19-11(6)7-3-4-8(14)9(15)5-7/h3-5H,16H2,1-2H3.
What are the key properties of methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-carboxylate?
methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-carboxylate has a molecular weight of 360.66 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 81295644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).